2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide

C21H22FN3O3S — CID 135597540

IUPAC2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N/C1=N\CC(=O)NCc1ccccc1F
InChIInChI=1S/C21H22FN3O3S/c1-13-8-9-16(10-14(13)2)20-15(3)21(25-29(20,27)28)24-12-19(26)23-11-17-6-4-5-7-18(17)22/h4-10H,11-12H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyMIDCKVDUGZFPFT-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.82
Rot. Bonds5

About 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide

2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 135597540) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID135597540
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N/C1=N\CC(=O)NCc1ccccc1F
InChIInChI=1S/C21H22FN3O3S/c1-13-8-9-16(10-14(13)2)20-15(3)21(25-29(20,27)28)24-12-19(26)23-11-17-6-4-5-7-18(17)22/h4-10H,11-12H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyMIDCKVDUGZFPFT-UHFFFAOYSA-N
XLogP2.82
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 135597530
2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide
CID 135706509
2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(2-thiophen-2-ylethyl)acetamide
CID 135597541
N-(3,5-dimethylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide
CID 135706403
N-[(2-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
CID 135546893
4-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-4-oxobutanamide
CID 9375029
5-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
CID 135735938
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 135589587
N-[(2-methoxyphenyl)methyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine
CID 135809829
1-N-(3,4-dimethylphenyl)-2-N-[(2-fluorophenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135936
5-(4-fluorophenyl)-4-methyl-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazol-3-imine
CID 135735929
2-(5-fluoro-2-methylanilino)-N-[(2-fluorophenyl)methyl]acetamide
CID 31667661

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide (CID 135597540) is 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide is CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N/C1=N\CC(=O)NCc1ccccc1F.
What is the InChIKey of 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is MIDCKVDUGZFPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-13-8-9-16(10-14(13)2)20-15(3)21(25-29(20,27)28)24-12-19(26)23-11-17-6-4-5-7-18(17)22/h4-10H,11-12H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide?
2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 415.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 135597540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).